[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate

C48H42N2O8S — CID 99653129

IUPAC[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H42N2O8S/c1-59(53,54)58-43-41(34-55-47(35-20-8-2-9-21-35,36-22-10-3-11-23-36)37-24-12-4-13-25-37)56-45(50-33-32-42(51)49-46(50)52)44(43)57-48(38-26-14-5-15-27-38,39-28-16-6-17-29-39)40-30-18-7-19-31-40/h2-33,41,43-45H,34H2,1H3,(H,49,51,52)/t41-,43+,44-,45+/m1/s1
InChIKeyCILSTBQZISAPNO-ULHREGHNSA-N
MW806.94 g/mol
LogP7.16
Rot. Bonds14

About [(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate

[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate (PubChem CID 99653129) has the molecular formula C48H42N2O8S and a molecular weight of 806.94 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate
PubChem CID99653129
Molecular FormulaC48H42N2O8S
Molecular Weight806.94 g/mol
Exact Mass806.27
IUPAC Name[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H42N2O8S/c1-59(53,54)58-43-41(34-55-47(35-20-8-2-9-21-35,36-22-10-3-11-23-36)37-24-12-4-13-25-37)56-45(50-33-32-42(51)49-46(50)52)44(43)57-48(38-26-14-5-15-27-38,39-28-16-6-17-29-39)40-30-18-7-19-31-40/h2-33,41,43-45H,34H2,1H3,(H,49,51,52)/t41-,43+,44-,45+/m1/s1
InChIKeyCILSTBQZISAPNO-ULHREGHNSA-N
XLogP7.16
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.94
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-pyrrolidin-1-yl-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate
CID 100941507
1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 14161815
[(2R,3R,4R,5S)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-trityloxyoxolan-3-yl] methanesulfonate
CID 125115780
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 12718291
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 163284979
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-trityloxyoxolan-2-yl]pyrimidine-2,4-dione
CID 73350616
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11039002
[4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate
CID 14752962
1-[(2R,3S,4S,5R)-3-amino-4-(2-hydroxyethylsulfonyl)-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10793298
1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 68760496
[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] dihydrogen phosphite
CID 71623391
[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 174108053

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate?
The IUPAC name of [(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate (CID 99653129) is [(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate.
What is the SMILES notation for [(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate?
The canonical SMILES for [(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate is CS(=O)(=O)O[C@@H]1[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate?
The InChIKey is CILSTBQZISAPNO-ULHREGHNSA-N. The full InChI is InChI=1S/C48H42N2O8S/c1-59(53,54)58-43-41(34-55-47(35-20-8-2-9-21-35,36-22-10-3-11-23-36)37-24-12-4-13-25-37)56-45(50-33-32-42(51)49-46(50)52)44(43)57-48(38-26-14-5-15-27-38,39-28-16-6-17-29-39)40-30-18-7-19-31-40/h2-33,41,43-45H,34H2,1H3,(H,49,51,52)/t41-,43+,44-,45+/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate?
[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate has a molecular weight of 806.94 g/mol, XLogP of 7.16, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate is sourced from PubChem (CID 99653129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).